Information card for entry 1553847

Structure parameters

• Formula: C8 H6 Br F3 O S
• Calculated formula: C8 H6 Br F3 O S
• SMILES: Brc1ccc(SC(=C(F)F)F)cc1.O
• Title of publication: Synthesis of 1,2,2-trifluorovinyl sulphides and selenides from trifluorovinylation of organic thiocyanates and selenocyanates
• Authors of publication: Zhang, Yunxiao; Wu, Dongping; Weng, Zhiqiang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 2226
• a: 20.993 ± 0.007 Å
• b: 3.9406 ± 0.0012 Å
• c: 12.147 ± 0.004 Å
• α: 90°
• β: 95.906 ± 0.005°
• γ: 90°
• Cell volume: 999.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No